9-(Furan-3-yl)-2,6-dimethylnona-2,6-dienal

Details

• Internal ID: 2a1b6476-c08f-4d1c-9260-ce970de14242
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 9-(furan-3-yl)-2,6-dimethylnona-2,6-dienal
• SMILES (Canonical): CC(=CCCC1=COC=C1)CCC=C(C)C=O
• SMILES (Isomeric): CC(=CCCC1=COC=C1)CCC=C(C)C=O
• InChI: InChI=1S/C15H20O2/c1-13(5-3-7-14(2)11-16)6-4-8-15-9-10-17-12-15/h6-7,9-12H,3-5,8H2,1-2H3
• InChI Key: IZOQNJDUSBFHLG-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 30.20 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.08
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.8755	87.55%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Plasma membrane	0.4077	40.77%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.7743	77.43%
OATP1B3 inhibitior	+	0.9324	93.24%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.5902	59.02%
P-glycoprotein inhibitior	-	0.9350	93.50%
P-glycoprotein substrate	-	0.8483	84.83%
CYP3A4 substrate	-	0.5052	50.52%
CYP2C9 substrate	-	0.8097	80.97%
CYP2D6 substrate	-	0.8301	83.01%
CYP3A4 inhibition	-	0.8957	89.57%
CYP2C9 inhibition	-	0.7921	79.21%
CYP2C19 inhibition	-	0.6585	65.85%
CYP2D6 inhibition	-	0.8957	89.57%
CYP1A2 inhibition	+	0.6224	62.24%
CYP2C8 inhibition	-	0.7791	77.91%
CYP inhibitory promiscuity	-	0.5091	50.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.4935	49.35%
Eye corrosion	-	0.5953	59.53%
Eye irritation	-	0.5053	50.53%
Skin irritation	+	0.6577	65.77%
Skin corrosion	-	0.9340	93.40%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3815	38.15%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5927	59.27%
skin sensitisation	+	0.7495	74.95%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.5764	57.64%
Acute Oral Toxicity (c)	III	0.8747	87.47%
Estrogen receptor binding	-	0.6499	64.99%
Androgen receptor binding	-	0.7797	77.97%
Thyroid receptor binding	-	0.6305	63.05%
Glucocorticoid receptor binding	-	0.5080	50.80%
Aromatase binding	+	0.5267	52.67%
PPAR gamma	+	0.6346	63.46%
Honey bee toxicity	-	0.9111	91.11%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9879	98.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	93.67%	94.73%
CHEMBL2581	P07339	Cathepsin D	92.19%	98.95%
CHEMBL2039	P27338	Monoamine oxidase B	92.13%	92.51%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.01%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.50%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.26%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.14%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.09%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.36%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.94%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.56%	93.00%

Plants that contains it

• Torreya nucifera

Cross-Links

• PubChem: 85955177
• LOTUS: LTS0023318
• wikiData: Q105123354